Molecule
ID:35270
General Information
Molecular Formula
C₁₂H₇ClN₂O₂S
Molecular Mass
278.71418
Exact Mass
277.99167615
Charge
0
InChI
InChI=1S/C12H7ClN2O2S/c13-8-3-1-7(2-4-8)9-5-15-10(11(16)17)6-18-12(15)14-9/h1-6H,(H,16,17)
InChIKey
SIZNLUSBLMONHI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl
Isomeric Smiles
n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.5549428
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6777703
LogD (pH = 7.4)
-0.76942855
Log P
2.3547788
Molar Refractivity
80.2151
Polarizability
27.162014
Polar Surface Area
54.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...